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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/solution Hemiaminal	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-559.630034705; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/solution Imine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-483.158752526; Eh
	24-Feb-2020	/PaperStructures/Solvation/dlpno/solution TS2NW	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVTZ; AutoAux	-844.38279152; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d Benzanaldehyde	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-345.610674854; Eh
	24-Feb-2020	/PaperStructures/Solvation/dlpno/solution TS2WW	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVTZ; AutoAux	-708.04932270; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d Hemiaminal	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-559.442216123; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d NButylamine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-213.827373475; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d Water	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-76.4313487658; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d Imine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-483.005008892; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d TS2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D)	-559.385251153; Eh

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